data_global _chemical_name_mineral 'Astrophyllite' loop_ _publ_author_name 'Piilonen P C' 'McDonald A M' 'Lalonde A E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 27 _journal_page_last 54 _publ_section_title ; Insights into astrophyllite-group minerals II: Crystal chemistry Note: sample US5 ; _database_code_amcsd 0005809 _chemical_compound_source 'granitic pegmatite at Mount Rosa, Pikes Peak, Colorado, USA' _chemical_formula_sum 'Fe6.282 Na.697 (Ti1.538 Nb.462) Si8 (K1.858 Rb.142) O30 F.5 H8' _cell_length_a 5.3627 _cell_length_b 11.851 _cell_length_c 11.668 _cell_angle_alpha 113.040 _cell_angle_beta 94.523 _cell_angle_gamma 103.093 _cell_volume 652.938 _exptl_crystal_density_diffrn 3.282 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Fe(1) 0.84930 0.20550 0.48010 0.89100 0.01030 Na(1) 0.84930 0.20550 0.48010 0.10900 0.01030 Fe(2) 0.28010 0.06747 0.48930 1.00000 0.01180 Fe(3) 0.42260 0.35234 0.48620 1.00000 0.01050 Fe(4) 0.00000 0.50000 0.50000 0.50000 0.00940 Ti 0.07860 0.08633 0.19810 0.76900 0.00950 Nb 0.07860 0.08633 0.19810 0.23100 0.00950 Si(1) 0.67710 0.27190 0.23300 1.00000 0.01250 Si(2) 0.81540 0.54680 0.25460 1.00000 0.01180 Si(3) 0.38070 0.67570 0.25730 1.00000 0.01180 Si(4) 0.50810 0.93370 0.23710 1.00000 0.01130 K 0.13150 0.26400 0.99620 0.92900 0.06400 Rb 0.13150 0.26400 0.99620 0.07100 0.06400 Na 0.50000 0.00000 0.00000 0.47900 0.02090 O(1) 0.72540 0.31800 0.38570 1.00000 0.01070 O(2) 0.14710 0.16150 0.37300 1.00000 0.01190 O(3) 0.12650 0.39100 0.59280 1.00000 0.01080 O-H(4) 0.29820 0.46250 0.40100 1.00000 0.01150 O-H(5) 0.99010 0.11620 0.59110 1.00000 0.01370 O(6) 0.55990 0.25810 0.59080 1.00000 0.01090 O(7) 0.57330 0.01650 0.38980 1.00000 0.01170 O(8) 0.07740 0.59030 0.20160 1.00000 0.02140 O(9) 0.24520 0.04100 0.82520 1.00000 0.04470 O(10) 0.42630 0.41280 0.79790 1.00000 0.02260 O(11) 0.12500 0.80660 0.82870 1.00000 0.04820 O(12) 0.26340 0.95840 0.17350 1.00000 0.04460 O(13) 0.26870 0.60640 0.80390 1.00000 0.02790 O(14) 0.57360 0.22010 0.79950 1.00000 0.03230 O(15) 0.38230 0.19210 0.17050 1.00000 0.04620 F(16) 0.00000 0.00000 0.00000 0.50000 0.01800 H(1) 0.27000 0.41600 0.30900 1.00000 0.04060 H(1) 0.03000 0.14300 0.68300 1.00000 0.03430 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.00950 0.00890 0.01300 0.00180 0.00290 0.00530 Na(1) 0.00950 0.00890 0.01300 0.00180 0.00290 0.00530 Fe(2) 0.01040 0.01110 0.01520 0.00230 0.00400 0.00690 Fe(3) 0.00860 0.00960 0.01460 0.00290 0.00430 0.00570 Fe(4) 0.00670 0.00750 0.01260 0.00170 0.00290 0.00270 Ti 0.00670 0.00740 0.01480 0.00100 0.00280 0.00540 Nb 0.00670 0.00740 0.01480 0.00100 0.00280 0.00540 Si(1) 0.01300 0.01220 0.01250 0.00380 0.00280 0.00540 Si(2) 0.01100 0.00930 0.01370 0.00250 0.00290 0.00340 Si(3) 0.01280 0.01110 0.01230 0.00280 0.00190 0.00630 Si(4) 0.01190 0.01020 0.01220 0.00220 0.00200 0.00590 K 0.08780 0.06520 0.02660 0.01450 0.00440 0.01170 Rb 0.08780 0.06520 0.02660 0.01450 0.00440 0.01170 Na 0.03510 0.01350 0.01260 0.00370 0.00230 0.00590 O(1) 0.01200 0.00740 0.01380 -0.00040 0.00090 0.00770 O(2) 0.01140 0.00900 0.01550 -0.00030 0.00070 0.00740 O(3) 0.00840 0.01020 0.01580 0.00340 0.00350 0.00670 O-H(4) 0.01570 0.00710 0.01400 0.00350 0.00220 0.00650 O-H(5) 0.01430 0.01410 0.01270 0.00530 0.00230 0.00490 O(6) 0.00850 0.01130 0.01040 0.00050 -0.00090 0.00380 O(7) 0.01100 0.01150 0.00950 0.00010 -0.00130 0.00350 O(8) 0.01610 0.02260 0.01740 -0.00050 0.00250 0.00350 O(9) 0.03450 0.04450 0.01390 -0.02720 0.01260 -0.01030 O(10) 0.01970 0.02580 0.01980 0.00540 -0.00210 0.00860 O(11) 0.07710 0.07110 0.02320 0.06700 0.02260 0.01960 O(12) 0.06860 0.04020 0.01630 0.03710 -0.02050 -0.00360 O(13) 0.05560 0.00810 0.01630 0.00110 0.00290 0.00620 O(14) 0.05950 0.01080 0.02690 0.00010 0.00490 0.01430 O(15) 0.02770 0.06940 0.01770 -0.03210 -0.00600 0.02090 F(16) 0.01870 0.01910 0.01580 0.00450 0.00060 0.00790